(2S)-2-[2-(2-fluoro-3-methoxybenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C31H34FNO5 — CID 118648452

About (2S)-2-[2-(2-fluoro-3-methoxybenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[2-(2-fluoro-3-methoxybenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118648452) has the molecular formula C31H34FNO5 and a molecular weight of 519.61 g/mol. Its IUPAC name is (2S)-2-[2-(2-fluoro-3-methoxybenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-(2-fluoro-3-methoxybenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 118648452
• Molecular Formula: C31H34FNO5
• Molecular Weight: 519.61 g/mol
• Exact Mass: 519.24
• IUPAC Name: (2S)-2-[2-(2-fluoro-3-methoxybenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: COc1cccc(C(=O)N2Cc3c(C)c(-c4ccc(C)cc4)c([C@H](OC(C)(C)C)C(=O)O)c(C)c3C2)c1F
• InChI: InChI=1S/C31H34FNO5/c1-17-11-13-20(14-12-17)25-18(2)22-15-33(29(34)21-9-8-10-24(37-7)27(21)32)16-23(22)19(3)26(25)28(30(35)36)38-31(4,5)6/h8-14,28H,15-16H2,1-7H3,(H,35,36)/t28-/m0/s1
• InChIKey: VKGGOQKYASJGAE-NDEPHWFRSA-N
• XLogP: 6.52
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.61
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(2-fluoro-3-methoxybenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[2-(2-fluoro-3-methoxybenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118648452) is (2S)-2-[2-(2-fluoro-3-methoxybenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[2-(2-fluoro-3-methoxybenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[2-(2-fluoro-3-methoxybenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is COc1cccc(C(=O)N2Cc3c(C)c(-c4ccc(C)cc4)c([C@H](OC(C)(C)C)C(=O)O)c(C)c3C2)c1F.

What is the InChIKey of (2S)-2-[2-(2-fluoro-3-methoxybenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is VKGGOQKYASJGAE-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H34FNO5/c1-17-11-13-20(14-12-17)25-18(2)22-15-33(29(34)21-9-8-10-24(37-7)27(21)32)16-23(22)19(3)26(25)28(30(35)36)38-31(4,5)6/h8-14,28H,15-16H2,1-7H3,(H,35,36)/t28-/m0/s1.

What are the key properties of (2S)-2-[2-(2-fluoro-3-methoxybenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[2-(2-fluoro-3-methoxybenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 519.61 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-(2-fluoro-3-methoxybenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118648452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).